methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate

C15H20N2O5S — CID 169102226

IUPACmethyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(=O)CC(NNS(=O)(=O)c2ccccc2C)C1
InChIInChI=1S/C15H20N2O5S/c1-10-5-3-4-6-14(10)23(20,21)17-16-12-7-11(15(19)22-2)8-13(18)9-12/h3-6,11-12,16-17H,7-9H2,1-2H3
InChIKeyWKYIKVHFHMVRIH-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.69
Rot. Bonds5

About methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate

methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate (PubChem CID 169102226) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate
PubChem CID169102226
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Namemethyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(=O)CC(NNS(=O)(=O)c2ccccc2C)C1
InChIInChI=1S/C15H20N2O5S/c1-10-5-3-4-6-14(10)23(20,21)17-16-12-7-11(15(19)22-2)8-13(18)9-12/h3-6,11-12,16-17H,7-9H2,1-2H3
InChIKeyWKYIKVHFHMVRIH-UHFFFAOYSA-N
XLogP0.69
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate (CID 169102226) is methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate is COC(=O)C1CC(=O)CC(NNS(=O)(=O)c2ccccc2C)C1.
What is the InChIKey of methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate?
The InChIKey is WKYIKVHFHMVRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-10-5-3-4-6-14(10)23(20,21)17-16-12-7-11(15(19)22-2)8-13(18)9-12/h3-6,11-12,16-17H,7-9H2,1-2H3.
What are the key properties of methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate?
methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methylphenyl)sulfonylhydrazinyl]-5-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 169102226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).